Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 66 18 2896 2166 319 Max 82 67 19 2899 2184 325 Sum 2917 2407 673 104315 78343 11575 bravais-lattice index = 14 lattice parameter (alat) = 11.4382 a.u. unit-cell volume = 1058.1758 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.438198 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) In 13.00 114.81800 In( 1.00) Na 9.00 22.98980 Na( 1.00) F 7.00 18.99840 F( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 104315 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 78343 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 548, 98) NL pseudopotentials 0.84 Mb ( 274, 200) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2897) G-vector shells 0.00 Mb ( 646) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.28 Mb ( 548, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.60 Mb ( 200, 2, 98) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 81.95311, renormalised to 82.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 73.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 14.4 secs total energy = -647.74752874 Ry Harris-Foulkes estimate = -648.71859229 Ry estimated scf accuracy < 1.28294158 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 4.9 total cpu time spent up to now is 23.8 secs total energy = -648.02894146 Ry Harris-Foulkes estimate = -648.76093579 Ry estimated scf accuracy < 1.54114171 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 2.1 total cpu time spent up to now is 30.8 secs total energy = -648.34826910 Ry Harris-Foulkes estimate = -648.35007894 Ry estimated scf accuracy < 0.00844614 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 8.4 total cpu time spent up to now is 44.0 secs total energy = -648.35120097 Ry Harris-Foulkes estimate = -648.35122383 Ry estimated scf accuracy < 0.00012673 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 2.5 total cpu time spent up to now is 51.5 secs total energy = -648.35122712 Ry Harris-Foulkes estimate = -648.35122458 Ry estimated scf accuracy < 0.00001307 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 2.0 total cpu time spent up to now is 58.7 secs total energy = -648.35122872 Ry Harris-Foulkes estimate = -648.35122910 Ry estimated scf accuracy < 0.00000130 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 2.0 total cpu time spent up to now is 65.7 secs total energy = -648.35122886 Ry Harris-Foulkes estimate = -648.35122889 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-11, avg # of iterations = 3.1 total cpu time spent up to now is 73.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9841 PWs) bands (ev): -44.8388 -44.8388 -24.5050 -24.5050 -24.4855 -24.4855 -18.2229 -18.2229 -17.9758 -17.9758 -17.9486 -17.9486 -17.9486 -17.9486 -17.8815 -17.8815 -17.8815 -17.8815 -16.7674 -16.7674 -16.6045 -16.6045 -16.6045 -16.6045 -9.1077 -9.1077 -9.1077 -9.1077 -8.4367 -8.4367 -8.2862 -8.2862 -8.2862 -8.2862 -8.1499 -8.1499 -8.1004 -8.1004 -7.9231 -7.9231 -7.9231 -7.9231 -7.8846 -7.8846 -7.8846 -7.8846 -2.3645 -2.3645 -0.5568 -0.5568 -0.4863 -0.4863 -0.4863 -0.4863 0.4629 0.4629 0.4629 0.4629 0.4956 0.4956 1.1039 1.1039 1.1039 1.1039 1.1328 1.1328 1.1873 1.1873 1.2543 1.2543 1.2543 1.2543 1.5749 1.5749 1.5843 1.5843 1.5843 1.5843 1.6158 1.6158 1.6158 1.6158 7.3168 7.3168 11.2592 11.2592 11.3722 11.3722 11.3722 11.3722 11.4047 11.4047 11.4047 11.4048 11.8228 11.8228 13.4560 13.4577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 9756 PWs) bands (ev): -44.8388 -44.8388 -24.5027 -24.5027 -24.4869 -24.4869 -18.2361 -18.2361 -17.9968 -17.9968 -17.9828 -17.9828 -17.9395 -17.9395 -17.8492 -17.8492 -17.8440 -17.8440 -16.7746 -16.7746 -16.6133 -16.6133 -16.6086 -16.6086 -9.1061 -9.1061 -9.1053 -9.1053 -8.4122 -8.4122 -8.2875 -8.2875 -8.2773 -8.2773 -8.1472 -8.1472 -8.1139 -8.1139 -7.9198 -7.9198 -7.9190 -7.9190 -7.8809 -7.8809 -7.8721 -7.8721 -2.2652 -2.2652 -0.6095 -0.6095 -0.4507 -0.4507 -0.4109 -0.4109 0.4466 0.4466 0.5029 0.5029 0.5272 0.5272 1.0241 1.0241 1.0340 1.0340 1.0526 1.0526 1.1519 1.1519 1.1850 1.1850 1.2167 1.2167 1.4715 1.4715 1.4758 1.4758 1.5589 1.5589 1.5981 1.5981 1.6221 1.6221 7.7161 7.7161 11.0193 11.0193 11.5183 11.5183 11.5633 11.5633 11.6494 11.6494 11.6757 11.6757 12.2102 12.2102 13.3990 13.3996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 9783 PWs) bands (ev): -44.8388 -44.8388 -24.4972 -24.4972 -24.4912 -24.4912 -18.2551 -18.2551 -18.0248 -18.0248 -18.0149 -18.0149 -17.9154 -17.9154 -17.8142 -17.8142 -17.8065 -17.8065 -16.7871 -16.7871 -16.6277 -16.6277 -16.6157 -16.6157 -9.1039 -9.1039 -9.1016 -9.1016 -8.3665 -8.3665 -8.2895 -8.2895 -8.2641 -8.2641 -8.1602 -8.1602 -8.1225 -8.1225 -7.9131 -7.9131 -7.8964 -7.8964 -7.8764 -7.8764 -7.8678 -7.8678 -2.0724 -2.0724 -0.7807 -0.7807 -0.3116 -0.3116 -0.2665 -0.2665 0.4586 0.4586 0.6179 0.6179 0.6388 0.6388 0.6749 0.6749 0.8496 0.8496 0.8587 0.8587 1.1621 1.1621 1.1768 1.1768 1.2386 1.2386 1.2575 1.2575 1.2723 1.2723 1.4642 1.4642 1.6159 1.6159 1.6405 1.6405 8.5586 8.5586 10.4259 10.4259 11.9448 11.9448 11.9943 11.9943 12.2195 12.2195 12.2364 12.2364 12.4057 12.4057 13.2411 13.2417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 9756 PWs) bands (ev): -44.8388 -44.8388 -24.5027 -24.5027 -24.4869 -24.4869 -18.2361 -18.2361 -17.9968 -17.9968 -17.9828 -17.9828 -17.9395 -17.9395 -17.8492 -17.8492 -17.8440 -17.8440 -16.7746 -16.7746 -16.6133 -16.6133 -16.6086 -16.6086 -9.1061 -9.1061 -9.1053 -9.1053 -8.4122 -8.4122 -8.2875 -8.2875 -8.2773 -8.2773 -8.1472 -8.1472 -8.1139 -8.1139 -7.9198 -7.9198 -7.9190 -7.9190 -7.8809 -7.8809 -7.8721 -7.8721 -2.2652 -2.2652 -0.6095 -0.6095 -0.4507 -0.4507 -0.4109 -0.4109 0.4466 0.4466 0.5029 0.5029 0.5272 0.5272 1.0241 1.0241 1.0340 1.0340 1.0526 1.0526 1.1519 1.1519 1.1850 1.1850 1.2167 1.2167 1.4715 1.4715 1.4758 1.4758 1.5589 1.5589 1.5981 1.5981 1.6221 1.6221 7.7161 7.7161 11.0193 11.0193 11.5183 11.5183 11.5633 11.5633 11.6494 11.6494 11.6757 11.6757 12.2102 12.2102 13.3989 13.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 9785 PWs) bands (ev): -44.8388 -44.8388 -24.5022 -24.5022 -24.4872 -24.4872 -18.2287 -18.2287 -17.9972 -17.9972 -17.9676 -17.9676 -17.9513 -17.9513 -17.8803 -17.8803 -17.8283 -17.8283 -16.7739 -16.7739 -16.6158 -16.6158 -16.6043 -16.6043 -9.1073 -9.1073 -9.1037 -9.1037 -8.4040 -8.4040 -8.2872 -8.2872 -8.2770 -8.2770 -8.1446 -8.1446 -8.1209 -8.1209 -7.9296 -7.9296 -7.9078 -7.9078 -7.8774 -7.8774 -7.8682 -7.8682 -2.2383 -2.2383 -0.5259 -0.5259 -0.4570 -0.4570 -0.4532 -0.4532 0.3936 0.3936 0.5380 0.5380 0.5615 0.5615 0.9660 0.9660 1.0571 1.0571 1.0714 1.0714 1.0993 1.0993 1.1809 1.1809 1.2201 1.2201 1.4506 1.4506 1.4694 1.4694 1.4746 1.4746 1.5944 1.5944 1.5944 1.5944 7.8410 7.8410 11.0225 11.0225 11.5967 11.5967 11.6567 11.6567 11.6730 11.6730 11.6846 11.6847 12.3789 12.3789 13.0705 13.0705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 9821 PWs) bands (ev): -44.8388 -44.8388 -24.4984 -24.4984 -24.4899 -24.4899 -18.2278 -18.2278 -18.0160 -18.0160 -17.9910 -17.9910 -17.9368 -17.9368 -17.8468 -17.8468 -17.8342 -17.8342 -16.7781 -16.7781 -16.6195 -16.6195 -16.6096 -16.6096 -9.1066 -9.1066 -9.1006 -9.1006 -8.3644 -8.3644 -8.2895 -8.2895 -8.2686 -8.2686 -8.1498 -8.1498 -8.1357 -8.1357 -7.9226 -7.9226 -7.8895 -7.8895 -7.8779 -7.8779 -7.8579 -7.8579 -2.0879 -2.0879 -0.6241 -0.6241 -0.3854 -0.3854 -0.2970 -0.2970 0.3633 0.3633 0.6279 0.6279 0.6610 0.6610 0.7181 0.7181 0.8949 0.8949 1.0043 1.0043 1.1018 1.1018 1.1421 1.1421 1.1797 1.1797 1.2399 1.2399 1.3128 1.3128 1.4651 1.4651 1.5229 1.5229 1.6056 1.6056 8.5272 8.5272 10.7409 10.7409 11.6492 11.6492 11.9811 11.9811 12.0776 12.0776 12.1040 12.1040 12.7749 12.7749 13.0150 13.0150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 9814 PWs) bands (ev): -44.8388 -44.8388 -24.4945 -24.4945 -24.4933 -24.4933 -18.2356 -18.2356 -18.0216 -18.0216 -18.0025 -18.0025 -17.9266 -17.9266 -17.8506 -17.8506 -17.8101 -17.8101 -16.7823 -16.7823 -16.6238 -16.6238 -16.6123 -16.6123 -9.1048 -9.1048 -9.1006 -9.1006 -8.3465 -8.3465 -8.2881 -8.2881 -8.2671 -8.2671 -8.1596 -8.1596 -8.1353 -8.1353 -7.9053 -7.9053 -7.8920 -7.8920 -7.8728 -7.8728 -7.8644 -7.8644 -2.0142 -2.0142 -0.7003 -0.7003 -0.3160 -0.3160 -0.2524 -0.2524 0.4598 0.4598 0.4848 0.4848 0.6810 0.6810 0.7808 0.7808 0.8277 0.8277 0.8466 0.8466 1.0786 1.0786 1.1257 1.1257 1.1909 1.1909 1.2137 1.2137 1.3285 1.3285 1.4123 1.4123 1.4732 1.4732 1.6186 1.6186 8.9144 8.9144 10.5451 10.5451 11.4694 11.4694 12.1871 12.1871 12.1935 12.1935 12.5327 12.5327 12.9368 12.9368 13.0247 13.0247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 9783 PWs) bands (ev): -44.8388 -44.8388 -24.4996 -24.4996 -24.4891 -24.4891 -18.2402 -18.2402 -18.0202 -18.0202 -17.9672 -17.9672 -17.9575 -17.9575 -17.8489 -17.8489 -17.8100 -17.8100 -16.7805 -16.7805 -16.6227 -16.6227 -16.6089 -16.6089 -9.1045 -9.1045 -9.1033 -9.1033 -8.3799 -8.3799 -8.2869 -8.2869 -8.2717 -8.2717 -8.1456 -8.1456 -8.1312 -8.1312 -7.9181 -7.9181 -7.8996 -7.8996 -7.8825 -7.8825 -7.8619 -7.8619 -2.1380 -2.1380 -0.6415 -0.6415 -0.4368 -0.4368 -0.2997 -0.2997 0.4163 0.4163 0.5565 0.5565 0.6124 0.6124 0.7687 0.7687 0.9769 0.9769 1.0349 1.0349 1.0578 1.0578 1.1570 1.1570 1.2212 1.2212 1.3128 1.3128 1.4276 1.4276 1.4982 1.4982 1.5111 1.5111 1.6180 1.6180 8.2627 8.2627 10.8578 10.8578 11.5519 11.5519 11.8242 11.8242 11.8575 11.8576 12.1125 12.1125 12.6712 12.6712 13.2101 13.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 9783 PWs) bands (ev): -44.8388 -44.8388 -24.4972 -24.4972 -24.4912 -24.4912 -18.2551 -18.2551 -18.0248 -18.0248 -18.0149 -18.0149 -17.9154 -17.9154 -17.8142 -17.8142 -17.8065 -17.8065 -16.7871 -16.7871 -16.6277 -16.6277 -16.6157 -16.6157 -9.1039 -9.1039 -9.1016 -9.1016 -8.3665 -8.3665 -8.2895 -8.2895 -8.2641 -8.2641 -8.1602 -8.1602 -8.1225 -8.1225 -7.9131 -7.9131 -7.8964 -7.8964 -7.8764 -7.8764 -7.8678 -7.8678 -2.0724 -2.0724 -0.7807 -0.7807 -0.3116 -0.3116 -0.2665 -0.2665 0.4586 0.4586 0.6179 0.6179 0.6388 0.6388 0.6749 0.6749 0.8496 0.8496 0.8587 0.8587 1.1621 1.1621 1.1768 1.1768 1.2386 1.2386 1.2575 1.2575 1.2723 1.2723 1.4642 1.4642 1.6159 1.6159 1.6405 1.6405 8.5586 8.5586 10.4259 10.4259 11.9448 11.9448 11.9943 11.9943 12.2195 12.2195 12.2363 12.2364 12.4057 12.4057 13.2408 13.2413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 9821 PWs) bands (ev): -44.8388 -44.8388 -24.4984 -24.4984 -24.4899 -24.4899 -18.2278 -18.2278 -18.0160 -18.0160 -17.9910 -17.9910 -17.9368 -17.9368 -17.8468 -17.8468 -17.8342 -17.8342 -16.7781 -16.7781 -16.6195 -16.6195 -16.6096 -16.6096 -9.1066 -9.1066 -9.1006 -9.1006 -8.3644 -8.3644 -8.2895 -8.2895 -8.2686 -8.2686 -8.1498 -8.1498 -8.1357 -8.1357 -7.9226 -7.9226 -7.8895 -7.8895 -7.8779 -7.8779 -7.8579 -7.8579 -2.0879 -2.0879 -0.6241 -0.6241 -0.3854 -0.3854 -0.2970 -0.2970 0.3633 0.3633 0.6279 0.6279 0.6610 0.6610 0.7181 0.7181 0.8949 0.8949 1.0043 1.0043 1.1018 1.1018 1.1421 1.1421 1.1797 1.1797 1.2399 1.2399 1.3128 1.3128 1.4651 1.4651 1.5229 1.5229 1.6056 1.6056 8.5272 8.5272 10.7409 10.7409 11.6492 11.6492 11.9811 11.9811 12.0776 12.0776 12.1040 12.1040 12.7749 12.7749 13.0150 13.0150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 9817 PWs) bands (ev): -44.8388 -44.8388 -24.4977 -24.4977 -24.4900 -24.4900 -18.1784 -18.1784 -17.9987 -17.9987 -17.9733 -17.9733 -17.9557 -17.9557 -17.8974 -17.8974 -17.8783 -17.8783 -16.7680 -16.7680 -16.6093 -16.6093 -16.6041 -16.6041 -9.1109 -9.1109 -9.0976 -9.0976 -8.3411 -8.3411 -8.2970 -8.2970 -8.2637 -8.2637 -8.1640 -8.1640 -8.1365 -8.1365 -7.9337 -7.9337 -7.8758 -7.8758 -7.8715 -7.8715 -7.8460 -7.8460 -2.0397 -2.0397 -0.4455 -0.4455 -0.3956 -0.3956 -0.2977 -0.2977 0.2663 0.2663 0.6459 0.6459 0.7492 0.7492 0.7728 0.7728 0.9769 0.9769 0.9839 0.9839 1.0184 1.0184 1.0664 1.0664 1.1243 1.1243 1.1577 1.1577 1.1894 1.1894 1.2132 1.2132 1.5856 1.5856 1.5912 1.5912 8.8849 8.8849 10.6320 10.6320 11.9032 11.9032 12.0961 12.0962 12.2629 12.2629 12.3370 12.3370 12.3512 12.3512 13.5150 13.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 9791 PWs) bands (ev): -44.8388 -44.8388 -24.4957 -24.4957 -24.4917 -24.4917 -18.1875 -18.1875 -17.9937 -17.9937 -17.9649 -17.9649 -17.9613 -17.9613 -17.9250 -17.9250 -17.8459 -17.8459 -16.7704 -16.7704 -16.6111 -16.6111 -16.6065 -16.6065 -9.1097 -9.1097 -9.0977 -9.0977 -8.3290 -8.3290 -8.2945 -8.2945 -8.2651 -8.2651 -8.1665 -8.1665 -8.1407 -8.1407 -7.9211 -7.9211 -7.8799 -7.8799 -7.8672 -7.8672 -7.8500 -7.8500 -1.9942 -1.9942 -0.5029 -0.5029 -0.3501 -0.3501 -0.2672 -0.2672 0.3010 0.3010 0.5329 0.5329 0.8036 0.8036 0.8724 0.8724 0.8974 0.8974 0.9229 0.9229 0.9595 0.9595 0.9731 0.9731 1.1410 1.1410 1.1827 1.1827 1.2070 1.2070 1.2486 1.2486 1.5108 1.5108 1.5985 1.5985 9.1494 9.1494 10.7089 10.7089 11.3949 11.3949 12.0900 12.0900 12.3153 12.3153 12.4421 12.4421 12.8559 12.8559 13.3080 13.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 9814 PWs) bands (ev): -44.8388 -44.8388 -24.4945 -24.4945 -24.4933 -24.4933 -18.2356 -18.2356 -18.0216 -18.0216 -18.0025 -18.0025 -17.9266 -17.9266 -17.8506 -17.8506 -17.8101 -17.8101 -16.7823 -16.7823 -16.6238 -16.6238 -16.6123 -16.6123 -9.1048 -9.1048 -9.1006 -9.1006 -8.3465 -8.3465 -8.2881 -8.2881 -8.2671 -8.2671 -8.1596 -8.1596 -8.1353 -8.1353 -7.9053 -7.9053 -7.8920 -7.8920 -7.8728 -7.8728 -7.8644 -7.8644 -2.0142 -2.0142 -0.7003 -0.7003 -0.3160 -0.3160 -0.2524 -0.2524 0.4598 0.4598 0.4848 0.4848 0.6810 0.6810 0.7808 0.7808 0.8277 0.8277 0.8466 0.8466 1.0786 1.0786 1.1257 1.1257 1.1909 1.1909 1.2137 1.2137 1.3285 1.3285 1.4123 1.4123 1.4732 1.4732 1.6186 1.6186 8.9144 8.9144 10.5451 10.5451 11.4694 11.4694 12.1871 12.1871 12.1935 12.1935 12.5327 12.5327 12.9368 12.9368 13.0247 13.0247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 9821 PWs) bands (ev): -44.8388 -44.8388 -24.4984 -24.4984 -24.4899 -24.4899 -18.2278 -18.2278 -18.0160 -18.0160 -17.9910 -17.9910 -17.9368 -17.9368 -17.8468 -17.8468 -17.8342 -17.8342 -16.7781 -16.7781 -16.6195 -16.6195 -16.6096 -16.6096 -9.1066 -9.1066 -9.1006 -9.1006 -8.3644 -8.3644 -8.2895 -8.2895 -8.2686 -8.2686 -8.1498 -8.1498 -8.1357 -8.1357 -7.9226 -7.9226 -7.8895 -7.8895 -7.8779 -7.8779 -7.8579 -7.8579 -2.0879 -2.0879 -0.6241 -0.6241 -0.3854 -0.3854 -0.2970 -0.2970 0.3633 0.3633 0.6279 0.6279 0.6610 0.6610 0.7181 0.7181 0.8949 0.8949 1.0043 1.0043 1.1018 1.1018 1.1421 1.1421 1.1797 1.1797 1.2399 1.2399 1.3128 1.3128 1.4651 1.4651 1.5229 1.5229 1.6056 1.6056 8.5272 8.5272 10.7409 10.7409 11.6492 11.6492 11.9811 11.9811 12.0776 12.0776 12.1040 12.1040 12.7749 12.7749 13.0150 13.0150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 9783 PWs) bands (ev): -44.8388 -44.8388 -24.4996 -24.4996 -24.4891 -24.4891 -18.2402 -18.2402 -18.0202 -18.0202 -17.9672 -17.9672 -17.9575 -17.9575 -17.8489 -17.8489 -17.8100 -17.8100 -16.7805 -16.7805 -16.6227 -16.6227 -16.6089 -16.6089 -9.1045 -9.1045 -9.1033 -9.1033 -8.3799 -8.3799 -8.2869 -8.2869 -8.2717 -8.2717 -8.1456 -8.1456 -8.1312 -8.1312 -7.9181 -7.9181 -7.8996 -7.8996 -7.8825 -7.8825 -7.8619 -7.8619 -2.1380 -2.1380 -0.6415 -0.6415 -0.4368 -0.4368 -0.2997 -0.2997 0.4163 0.4163 0.5565 0.5565 0.6124 0.6124 0.7687 0.7687 0.9769 0.9769 1.0349 1.0349 1.0578 1.0578 1.1570 1.1570 1.2212 1.2212 1.3128 1.3128 1.4276 1.4276 1.4982 1.4982 1.5111 1.5111 1.6180 1.6180 8.2627 8.2627 10.8578 10.8578 11.5519 11.5519 11.8242 11.8242 11.8575 11.8576 12.1125 12.1125 12.6712 12.6712 13.2101 13.2102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 9814 PWs) bands (ev): -44.8388 -44.8388 -24.4954 -24.4954 -24.4922 -24.4922 -18.2087 -18.2087 -18.0056 -18.0056 -17.9687 -17.9687 -17.9604 -17.9604 -17.8988 -17.8988 -17.8241 -17.8241 -16.7751 -16.7751 -16.6175 -16.6175 -16.6070 -16.6070 -9.1075 -9.1075 -9.0991 -9.0991 -8.3364 -8.3364 -8.2902 -8.2902 -8.2681 -8.2681 -8.1547 -8.1547 -8.1472 -8.1472 -7.9108 -7.9108 -7.8881 -7.8881 -7.8715 -7.8715 -7.8537 -7.8537 -2.0024 -2.0024 -0.5540 -0.5540 -0.3690 -0.3690 -0.2673 -0.2673 0.3628 0.3628 0.4943 0.4943 0.7515 0.7515 0.8203 0.8203 0.8718 0.8718 0.9375 0.9375 0.9848 0.9848 1.0836 1.0836 1.1188 1.1188 1.1970 1.1970 1.2601 1.2601 1.3643 1.3643 1.4779 1.4779 1.5812 1.5812 9.0368 9.0368 10.8222 10.8222 11.3665 11.3665 11.7866 11.7866 12.3240 12.3240 12.6841 12.6841 12.7158 12.7158 13.2589 13.2589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 9814 PWs) bands (ev): -44.8388 -44.8388 -24.4945 -24.4945 -24.4933 -24.4933 -18.2356 -18.2356 -18.0216 -18.0216 -18.0025 -18.0025 -17.9266 -17.9266 -17.8506 -17.8506 -17.8101 -17.8101 -16.7823 -16.7823 -16.6238 -16.6238 -16.6123 -16.6123 -9.1048 -9.1048 -9.1006 -9.1006 -8.3465 -8.3465 -8.2881 -8.2881 -8.2671 -8.2671 -8.1596 -8.1596 -8.1353 -8.1353 -7.9053 -7.9053 -7.8920 -7.8920 -7.8728 -7.8728 -7.8644 -7.8644 -2.0142 -2.0142 -0.7003 -0.7003 -0.3160 -0.3160 -0.2524 -0.2524 0.4598 0.4598 0.4848 0.4848 0.6810 0.6810 0.7808 0.7808 0.8277 0.8277 0.8466 0.8466 1.0786 1.0786 1.1257 1.1257 1.1909 1.1909 1.2137 1.2137 1.3285 1.3285 1.4123 1.4123 1.4732 1.4732 1.6186 1.6186 8.9144 8.9144 10.5451 10.5451 11.4694 11.4694 12.1871 12.1871 12.1935 12.1935 12.5327 12.5327 12.9368 12.9368 13.0247 13.0247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 9814 PWs) bands (ev): -44.8388 -44.8388 -24.4954 -24.4954 -24.4922 -24.4922 -18.2087 -18.2087 -18.0056 -18.0056 -17.9687 -17.9687 -17.9604 -17.9604 -17.8988 -17.8988 -17.8241 -17.8241 -16.7751 -16.7751 -16.6175 -16.6175 -16.6070 -16.6070 -9.1075 -9.1075 -9.0991 -9.0991 -8.3364 -8.3364 -8.2902 -8.2902 -8.2681 -8.2681 -8.1547 -8.1547 -8.1472 -8.1472 -7.9108 -7.9108 -7.8881 -7.8881 -7.8715 -7.8715 -7.8537 -7.8537 -2.0024 -2.0024 -0.5540 -0.5540 -0.3690 -0.3690 -0.2673 -0.2673 0.3628 0.3628 0.4943 0.4943 0.7515 0.7515 0.8203 0.8203 0.8718 0.8718 0.9375 0.9375 0.9848 0.9848 1.0836 1.0836 1.1188 1.1188 1.1970 1.1970 1.2601 1.2601 1.3643 1.3643 1.4779 1.4779 1.5812 1.5812 9.0368 9.0368 10.8222 10.8222 11.3665 11.3665 11.7866 11.7866 12.3240 12.3240 12.6841 12.6841 12.7158 12.7158 13.2589 13.2589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 9791 PWs) bands (ev): -44.8388 -44.8388 -24.4957 -24.4957 -24.4917 -24.4917 -18.1875 -18.1875 -17.9937 -17.9937 -17.9649 -17.9649 -17.9613 -17.9613 -17.9250 -17.9250 -17.8459 -17.8459 -16.7704 -16.7704 -16.6111 -16.6111 -16.6065 -16.6065 -9.1097 -9.1097 -9.0977 -9.0977 -8.3290 -8.3290 -8.2945 -8.2945 -8.2651 -8.2651 -8.1665 -8.1665 -8.1407 -8.1407 -7.9211 -7.9211 -7.8799 -7.8799 -7.8672 -7.8672 -7.8500 -7.8500 -1.9942 -1.9942 -0.5029 -0.5029 -0.3501 -0.3501 -0.2672 -0.2672 0.3010 0.3010 0.5329 0.5329 0.8036 0.8036 0.8724 0.8724 0.8974 0.8974 0.9229 0.9229 0.9595 0.9595 0.9731 0.9731 1.1410 1.1410 1.1827 1.1827 1.2070 1.2070 1.2486 1.2486 1.5108 1.5108 1.5985 1.5985 9.1494 9.1494 10.7089 10.7089 11.3949 11.3949 12.0900 12.0900 12.3153 12.3153 12.4421 12.4421 12.8558 12.8558 13.3079 13.3081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2413 ev ! total energy = -648.35122887 Ry Harris-Foulkes estimate = -648.35122887 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -327.18137705 Ry hartree contribution = 209.68215957 Ry xc contribution = -141.81442363 Ry ewald contribution = -389.03758776 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2NaInF6.save init_run : 2.61s CPU 2.74s WALL ( 1 calls) electrons : 67.05s CPU 67.93s WALL ( 1 calls) Called by init_run: wfcinit : 2.22s CPU 2.26s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 57.86s CPU 58.56s WALL ( 8 calls) sum_band : 8.30s CPU 8.40s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 0.82s CPU 0.87s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 323 calls) cegterg : 55.98s CPU 56.42s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.69s WALL ( 152 calls) addusdens : 0.66s CPU 0.68s WALL ( 8 calls) Called by *egterg: h_psi : 35.17s CPU 35.54s WALL ( 780 calls) s_psi : 2.32s CPU 2.30s WALL ( 780 calls) g_psi : 0.09s CPU 0.09s WALL ( 609 calls) cdiaghg : 12.61s CPU 12.83s WALL ( 761 calls) cegterg:over : 2.58s CPU 2.57s WALL ( 609 calls) cegterg:upda : 2.30s CPU 2.27s WALL ( 609 calls) cegterg:last : 0.74s CPU 0.74s WALL ( 152 calls) cdiaghg:chol : 0.72s CPU 0.77s WALL ( 761 calls) cdiaghg:inve : 0.56s CPU 0.56s WALL ( 761 calls) cdiaghg:para : 1.04s CPU 1.03s WALL ( 1522 calls) Called by h_psi: h_psi:vloc : 30.55s CPU 30.87s WALL ( 780 calls) h_psi:vnl : 4.42s CPU 4.49s WALL ( 780 calls) add_vuspsi : 2.17s CPU 2.23s WALL ( 780 calls) General routines calbec : 3.04s CPU 3.05s WALL ( 932 calls) fft : 0.11s CPU 0.12s WALL ( 263 calls) ffts : 0.03s CPU 0.02s WALL ( 68 calls) fftw : 33.96s CPU 34.37s WALL ( 194336 calls) interpolate : 0.05s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 11.16s CPU 11.32s WALL ( 194667 calls) PWSCF : 1m14.83s CPU 1m17.73s WALL This run was terminated on: 18: 0:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=